N-methyl-2-[(2S)-2-methylpiperidin-1-yl]-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylacetamide

C23H35N3O2 — CID 92583936

IUPACN-methyl-2-[(2S)-2-methylpiperidin-1-yl]-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylacetamide
SMILESC[C@H]1CCCCN1CC(=O)N(C)C1CCC2(CC1)CNCc1ccccc1O2
InChIInChI=1S/C23H35N3O2/c1-18-7-5-6-14-26(18)16-22(27)25(2)20-10-12-23(13-11-20)17-24-15-19-8-3-4-9-21(19)28-23/h3-4,8-9,18,20,24H,5-7,10-17H2,1-2H3/t18-,20?,23?/m0/s1
InChIKeyJKBZESPCPDSKLC-QRGRWYIGSA-N
MW385.55 g/mol
LogP3.18
Rot. Bonds3

About N-methyl-2-[(2S)-2-methylpiperidin-1-yl]-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylacetamide

N-methyl-2-[(2S)-2-methylpiperidin-1-yl]-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylacetamide (PubChem CID 92583936) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is N-methyl-2-[(2S)-2-methylpiperidin-1-yl]-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylacetamide.

Molecular Properties

Compound NameN-methyl-2-[(2S)-2-methylpiperidin-1-yl]-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylacetamide
PubChem CID92583936
Molecular FormulaC23H35N3O2
Molecular Weight385.55 g/mol
Exact Mass385.27
IUPAC NameN-methyl-2-[(2S)-2-methylpiperidin-1-yl]-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylacetamide
SMILESC[C@H]1CCCCN1CC(=O)N(C)C1CCC2(CC1)CNCc1ccccc1O2
InChIInChI=1S/C23H35N3O2/c1-18-7-5-6-14-26(18)16-22(27)25(2)20-10-12-23(13-11-20)17-24-15-19-8-3-4-9-21(19)28-23/h3-4,8-9,18,20,24H,5-7,10-17H2,1-2H3/t18-,20?,23?/m0/s1
InChIKeyJKBZESPCPDSKLC-QRGRWYIGSA-N
XLogP3.18
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(2S)-2-methylpiperidin-1-yl]-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylacetamide?
The IUPAC name of N-methyl-2-[(2S)-2-methylpiperidin-1-yl]-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylacetamide (CID 92583936) is N-methyl-2-[(2S)-2-methylpiperidin-1-yl]-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylacetamide.
What is the SMILES notation for N-methyl-2-[(2S)-2-methylpiperidin-1-yl]-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylacetamide?
The canonical SMILES for N-methyl-2-[(2S)-2-methylpiperidin-1-yl]-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylacetamide is C[C@H]1CCCCN1CC(=O)N(C)C1CCC2(CC1)CNCc1ccccc1O2.
What is the InChIKey of N-methyl-2-[(2S)-2-methylpiperidin-1-yl]-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylacetamide?
The InChIKey is JKBZESPCPDSKLC-QRGRWYIGSA-N. The full InChI is InChI=1S/C23H35N3O2/c1-18-7-5-6-14-26(18)16-22(27)25(2)20-10-12-23(13-11-20)17-24-15-19-8-3-4-9-21(19)28-23/h3-4,8-9,18,20,24H,5-7,10-17H2,1-2H3/t18-,20?,23?/m0/s1.
What are the key properties of N-methyl-2-[(2S)-2-methylpiperidin-1-yl]-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylacetamide?
N-methyl-2-[(2S)-2-methylpiperidin-1-yl]-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylacetamide has a molecular weight of 385.55 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(2S)-2-methylpiperidin-1-yl]-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylacetamide is sourced from PubChem (CID 92583936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).